logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC06659704

 MMsINC code: MMs01960040
Type: Neutral
Formula: C20H18ClNO5
SMILES:   Clc1cc2c(OC(=O)C(CC(=O)NCC(O)c3ccccc3)=C2C)cc1O
InChI:   InChI=1/C20H18ClNO5/c1-11-13-7-15(21)16(23)9-18(13)27-20(26)14(11)8-19(25)22-10-17(24)12-5-3-2-4-6-12/h2-7,9,17,23-24H,8,10H2,1H3,(H,22,25)/t17-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=101.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.819 g/mol  logS: -5.10318  SlogP: 3.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716382  Sterimol/B1: 2.25195  Sterimol/B2: 3.17296  Sterimol/B3: 4.75111
  Sterimol/B4: 6.44982  Sterimol/L: 19.3036 
 
 Surface and Volume Properties
  Accessible surface: 640.505  Positive charged surface: 333.976  Negative charged surface: 306.529  Volume: 343.375
  Hydrophobic surface: 463.768  Hydrophilic surface: 176.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.